Type: Ionized
Formula: C8H14NO7-
SMILES: |
OC(C(NC(=O)C)C(=O)[O-])C(O)C(O)CO |
InChI: |
InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5+,6-,7+/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 236.2 g/mol | logS: 0.7834 | SlogP: -4.684 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.133768 | Sterimol/B1: 2.26035 | Sterimol/B2: 2.69555 | Sterimol/B3: 3.93718 |
Sterimol/B4: 7.45848 | Sterimol/L: 11.857 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 414.662 | Positive charged surface: 247.65 | Negative charged surface: 167.012 | Volume: 196.5 |
Hydrophobic surface: 171.367 | Hydrophilic surface: 243.295 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 |
Chiral centers: 4 | | | |
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Drug- and Lead-like Properties | | | |
Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | |
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